B.0 Arithmetic and numerical computation

Syllabus
2017
Topic
Level
AS

Learning objectives

Let units expose the calculation you need

Move Question to ask
name What quantity is required, and in which unit?
align Are all inputs in compatible units?
calculate Which relationship produces the required quantity?
verify Do the units cancel to the requested unit, and is the scale plausible?

\rho=\frac{m}{V}\qquad 1,\mathrm{dm^3}=1000,\mathrm{cm^3}

For a sample of mass 4.75g4.75\,\mathrm{g} and volume 5.00cm35.00\,\mathrm{cm^3}, ho=4.75/5.00=0.950gcm3ho=4.75/5.00=0.950\,\mathrm{g\,cm^{-3}}. Converting the result gives 950gdm3950\,\mathrm{g\,dm^{-3}}: the numerical value grows because one cubic decimetre contains 1000 cubic centimetres.

At A2, derive the unit of an equilibrium or rate constant by substituting concentration units into its defining expression. Align energy units before combining quantities: convert entropy from Jmol1K1\mathrm{J\,mol^{-1}\,K^{-1}} to kJmol1K1\mathrm{kJ\,mol^{-1}\,K^{-1}} by dividing by 1000 when enthalpy is in kJmol1\mathrm{kJ\,mol^{-1}}.

Never change a number without changing its unit, and do not cancel symbols that represent different physical quantities. A familiar-looking calculator result can still be wrong by a factor of 10310^3 or more when volume or energy units were not aligned.

Move between ordinary and standard form without losing precision

a\times10^n\quad\text{where}\quad 1\leq |a|<10

Task Reliable move
ordinary to standard move the decimal to make aa between 1 and 10; count places for nn
multiply multiply coefficients and add powers
divide divide coefficients and subtract powers
reciprocal invert the coefficient and change the sign of the power, then renormalise

0.0050moldm3=5.0imes103moldm30.0050\,\mathrm{mol\,dm^{-3}}=5.0 imes10^{-3}\,\mathrm{mol\,dm^{-3}}. Both values have two significant figures: leading zeros locate the decimal point, while the final zero records precision. Conversion of form must not invent or discard significant figures.

Using N=nNAN=nN_A, 0.250molimes6.02imes1023mol1=1.51imes10230.250\,\mathrm{mol} imes6.02 imes10^{23}\,\mathrm{mol^{-1}}=1.51 imes10^{23} particles to three significant figures. For reciprocal data, calculate first and then report consistently: 1/48s=0.0208s11/48\,\mathrm{s}=0.0208\,\mathrm{s^{-1}}, or 0.021s10.021\,\mathrm{s^{-1}} to two significant figures.

Decimal places and significant figures answer different questions. Keep guard digits during working and round once at the end; typing a power of ten with the wrong sign changes the scale rather than merely the presentation.

Choose the whole and the part before calculating a percentage

Quantity Calculation
percentage by mass mass of named part / total mass imes100imes100
percentage yield actual product / theoretical product imes100imes100
atom economy MrM_r of desired product with coefficients / total MrM_r of products with coefficients imes100imes100
percentage error extmeasuredextaccepted/extacceptedimes100| ext{measured}- ext{accepted}|/ ext{accepted} imes100

For a compound or polymer repeat unit, write the complete formula first, include every atom, and calculate its total MrM_r. The carbon contribution is then 12.0imes12.0 imes the number of carbon atoms. In a hydrate, the water contribution includes both its coefficient and Mr(HX2O)M_r(\ce{H2O}).

To find an empirical or alloy ratio, convert each mass or percentage to moles, divide every amount by the smallest, then scale to the simplest credible whole-number ratio. Equation coefficients are mole ratios, not mass ratios; balance atoms and charge before using them.

For a mixture, a weighted value is the sum of each fraction times its component value. Convert percentages to fractions or divide the summed percentage products by 100, and check that the result lies between the component values.

The denominator controls the meaning. Percentage yield uses theoretical product, percentage error uses the accepted value, and atom economy includes all stoichiometric products; swapping these wholes can give a plausible but invalid percentage.

Estimate first, then use scale and direction to audit the result

Step Action
simplify round inputs to one convenient significant figure
calculate combine coefficients and powers of ten mentally
bound decide whether rounding made the estimate high or low
compare reject calculator results with the wrong sign, order of magnitude, unit or physical range

Estimate (2.8imes109imes0.86)/300(2.8 imes10^9 imes0.86)/300 as (3 imes10^9 imes0.9)/(3 imes10^2)pprox9 imes10^6. A detailed answer near 8imes1068 imes10^6 is therefore credible; 8imes1038 imes10^3 signals a power-of-ten or unit error. Estimation is a check, not the final reported calculation.

For a changed experimental parameter, predict the direction before calculating. Ask which measured terms change and which definition links them. For KcK_c, temperature can change the equilibrium constant; concentration, pressure or a catalyst may shift composition or rate but do not by themselves change KcK_c at fixed temperature.

Do not claim whether increasing temperature raises or lowers KcK_c unless the reaction's thermal direction is known. An estimate need only have the correct scale and direction; excessive precision defeats its checking purpose.

Use powers and logarithms as inverse operations

Operation Rule
powers 10a10b=10a+b10^a10^b=10^{a+b} and 10a/10b=10ab10^a/10^b=10^{a-b}
common logarithm log10(10x)=x\log_{10}(10^x)=x
inverse log 10log10x=x10^{\log_{10}x}=x
calculator check brackets contain the complete concentration or ratio

\mathrm{pH}=-\log_{10}[\ce{H+}]\qquad [\ce{H+}]=10^{-\mathrm{pH}}\qquad \mathrm{p}K_a=-\log_{10}K_a

If [HX+]=2.5imes103moldm3[\ce{H+}]=2.5 imes10^{-3}\,\mathrm{mol\,dm^{-3}}, then pH=2.60\mathrm{pH}=2.60. If pH=4.20\mathrm{pH}=4.20, then [HX+]=6.3imes105moldm3[\ce{H+}]=6.3 imes10^{-5}\,\mathrm{mol\,dm^{-3}}. Substituting back into the inverse relation is a quick calculator-entry check.

At A2, a buffer approximation can be written as pH=pKa+log10([AX]/[HA])\mathrm{pH}=\mathrm{p}K_a+\log_{10}([\ce{A-}]/[\ce{HA}]) when its assumptions apply. Use equilibrium concentrations—or amounts only when both species share the same solution volume—and preserve brackets around the complete ratio.

pH, pKa, buffer logarithms and their approximations are full-IAL applications. A logarithm has no unit, and a negative sign or misplaced bracket can reverse the chemical meaning even when the calculator accepts the entry.

Convert SI prefixes with an explicit power-of-ten bridge

Prefix Symbol Factor
kilo k 10310^3
centi c 10210^{-2}
milli m 10310^{-3}
micro μ\mu 10610^{-6}
nano n 10910^{-9}

Replace the prefix by its factor, then convert to the target prefix. For example, 25.0cm3=25.0imes103dm3=0.0250dm325.0\,\mathrm{cm^3}=25.0 imes10^{-3}\,\mathrm{dm^3}=0.0250\,\mathrm{dm^3}, while 150mg=150imes103g=0.150g150\,\mathrm{mg}=150 imes10^{-3}\,\mathrm{g}=0.150\,\mathrm{g}. State the unit at every stage so the direction is visible.

Moving to a smaller unit makes the numerical value larger: 1g=1000mg=106μg1\,\mathrm{g}=1000\,\mathrm{mg}=10^6\,\mu\mathrm{g}. Moving to a larger unit makes it smaller. Use this as a reasonableness check before accepting the exponent.

Apply the scale to the whole unit. A volume conversion is cubic: 1cm=102m1\,\mathrm{cm}=10^{-2}\,\mathrm{m}, so 1cm3=106m31\,\mathrm{cm^3}=10^{-6}\,\mathrm{m^3}. In a denominator, the numerical effect reverses; write the conversion factor rather than relying on a memorised decimal shift.

The prefix symbol is case-sensitive: m\mathrm{m} means milli, while M\mathrm{M} is not its interchangeable capital. Do not apply a linear conversion factor directly to an area or volume unit.